REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hhb_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 4.216 125.454 121.223 0.024 0.000 2.313 2 L HA 0.460 4.786 4.340 -0.023 0.000 0.282 2 L C 1.020 177.902 176.870 0.019 0.000 1.092 2 L CA 0.106 54.967 54.840 0.035 0.000 0.831 2 L CB 1.447 43.543 42.059 0.062 0.000 1.159 2 L HN 0.888 nan 8.230 nan 0.000 0.442 3 S N 3.478 119.185 115.700 0.013 0.000 2.600 3 S HA 0.268 4.724 4.470 -0.023 0.000 0.265 3 S C -1.746 172.856 174.600 0.003 0.000 1.325 3 S CA -1.151 57.052 58.200 0.005 0.000 1.002 3 S CB 0.968 64.169 63.200 0.001 0.000 0.921 3 S HN 0.399 nan 8.310 nan 0.000 0.554 4 P HA -0.082 nan 4.420 nan 0.000 0.216 4 P C 1.500 178.796 177.300 -0.007 0.000 1.150 4 P CA 1.966 65.064 63.100 -0.004 0.000 0.843 4 P CB -0.318 31.379 31.700 -0.004 0.000 0.787 5 A N -0.122 122.695 122.820 -0.006 0.000 1.930 5 A HA -0.197 4.109 4.320 -0.023 0.000 0.217 5 A C 2.033 179.612 177.584 -0.008 0.000 1.175 5 A CA 1.854 53.887 52.037 -0.007 0.000 0.627 5 A CB -1.301 17.695 19.000 -0.007 0.000 0.815 5 A HN 0.086 nan 8.150 nan 0.000 0.443 6 D N 0.012 120.410 120.400 -0.004 0.000 2.117 6 D HA -0.129 4.497 4.640 -0.023 0.000 0.197 6 D C 1.883 178.171 176.300 -0.020 0.000 0.987 6 D CA 1.383 55.382 54.000 -0.000 0.000 0.829 6 D CB -0.234 40.578 40.800 0.020 0.000 0.961 6 D HN 0.516 nan 8.370 nan 0.000 0.460 7 K N 0.064 120.451 120.400 -0.022 0.000 2.097 7 K HA -0.041 4.265 4.320 -0.023 0.000 0.205 7 K C 2.163 178.730 176.600 -0.056 0.000 1.050 7 K CA 0.981 57.238 56.287 -0.049 0.000 0.938 7 K CB -0.117 32.365 32.500 -0.030 0.000 0.718 7 K HN 0.025 nan 8.250 nan 0.000 0.442 8 T N 1.540 116.074 114.554 -0.032 0.000 2.746 8 T HA -0.085 4.252 4.350 -0.023 0.000 0.267 8 T C 1.564 176.251 174.700 -0.021 0.000 1.039 8 T CA 1.248 63.334 62.100 -0.024 0.000 1.142 8 T CB -0.202 68.658 68.868 -0.013 0.000 0.866 8 T HN 0.184 nan 8.240 nan 0.000 0.444 9 N N 0.864 119.552 118.700 -0.021 0.000 2.188 9 N HA -0.040 4.686 4.740 -0.023 0.000 0.184 9 N C 1.928 177.430 175.510 -0.014 0.000 1.018 9 N CA 0.682 53.727 53.050 -0.009 0.000 0.858 9 N CB -0.621 37.862 38.487 -0.006 0.000 0.989 9 N HN 0.214 nan 8.380 nan 0.000 0.426 10 V N 1.383 121.253 119.914 -0.072 0.000 2.379 10 V HA -0.140 3.966 4.120 -0.023 0.000 0.245 10 V C 2.088 178.128 176.094 -0.090 0.000 1.044 10 V CA 1.372 63.577 62.300 -0.158 0.000 1.036 10 V CB -0.319 31.237 31.823 -0.446 0.000 0.664 10 V HN 0.272 nan 8.190 nan 0.000 0.453 11 K N 0.321 120.674 120.400 -0.079 0.000 2.148 11 K HA -0.073 4.233 4.320 -0.023 0.000 0.204 11 K C 2.274 178.903 176.600 0.048 0.000 1.050 11 K CA 1.358 57.638 56.287 -0.012 0.000 0.942 11 K CB -0.334 32.149 32.500 -0.029 0.000 0.724 11 K HN 0.476 nan 8.250 nan 0.000 0.446 12 A N 1.424 124.264 122.820 0.033 0.000 1.872 12 A HA -0.050 4.256 4.320 -0.023 0.000 0.214 12 A C 2.357 179.986 177.584 0.075 0.000 1.187 12 A CA 1.666 53.730 52.037 0.045 0.000 0.614 12 A CB -0.601 18.417 19.000 0.031 0.000 0.826 12 A HN 0.304 nan 8.150 nan 0.000 0.442 13 A N -1.717 121.165 122.820 0.102 0.000 1.898 13 A HA -0.152 4.155 4.320 -0.023 0.000 0.216 13 A C 2.130 179.816 177.584 0.171 0.000 1.181 13 A CA 1.246 53.368 52.037 0.143 0.000 0.620 13 A CB -0.798 18.312 19.000 0.184 0.000 0.819 13 A HN 0.823 nan 8.150 nan 0.000 0.442 14 W N 0.779 122.076 121.300 -0.006 0.000 2.467 14 W HA -0.061 4.585 4.660 -0.023 0.000 0.275 14 W C 2.005 178.527 176.519 0.006 0.000 1.239 14 W CA 1.065 58.411 57.345 0.001 0.000 1.266 14 W CB -0.215 29.211 29.460 -0.057 0.000 1.112 14 W HN 0.405 nan 8.180 nan 0.000 0.576 15 G N 0.974 109.840 108.800 0.111 0.000 2.446 15 G HA2 -0.325 3.621 3.960 -0.023 0.000 0.217 15 G HA3 -0.325 3.621 3.960 -0.023 0.000 0.217 15 G C 1.502 176.382 174.900 -0.034 0.000 1.168 15 G CA 1.084 46.202 45.100 0.030 0.000 0.771 15 G HN -0.017 nan 8.290 nan 0.000 0.551 16 K N 0.470 120.864 120.400 -0.010 0.000 2.283 16 K HA 0.095 4.401 4.320 -0.023 0.000 0.202 16 K C 2.521 179.103 176.600 -0.031 0.000 1.048 16 K CA 0.351 56.638 56.287 0.001 0.000 0.948 16 K CB -0.612 31.913 32.500 0.041 0.000 0.742 16 K HN 0.239 nan 8.250 nan 0.000 0.458 17 V N -0.248 119.572 119.914 -0.157 0.000 2.358 17 V HA -0.102 4.004 4.120 -0.023 0.000 0.246 17 V C 1.876 177.771 176.094 -0.332 0.000 1.047 17 V CA 1.505 63.632 62.300 -0.289 0.000 1.035 17 V CB -1.086 30.300 31.823 -0.727 0.000 0.658 17 V HN 0.588 nan 8.190 nan 0.000 0.452 18 G N 0.567 109.158 108.800 -0.348 0.000 2.699 18 G HA2 -0.435 3.511 3.960 -0.023 0.000 0.347 18 G HA3 -0.435 3.511 3.960 -0.023 0.000 0.347 18 G C 1.225 175.931 174.900 -0.324 0.000 1.225 18 G CA 1.187 46.129 45.100 -0.263 0.000 0.973 18 G HN 1.128 nan 8.290 nan 0.000 0.551 19 A N -1.164 121.433 122.820 -0.371 0.000 2.208 19 A HA 0.274 4.580 4.320 -0.023 0.000 0.209 19 A C 1.702 178.972 177.584 -0.524 0.000 1.161 19 A CA 1.580 53.372 52.037 -0.408 0.000 0.782 19 A CB -0.290 18.461 19.000 -0.415 0.000 0.816 19 A HN 0.700 nan 8.150 nan 0.000 0.477 20 H N -0.739 118.056 119.070 -0.459 0.000 2.539 20 H HA 0.291 4.833 4.556 -0.024 0.000 0.269 20 H C 2.181 177.004 175.328 -0.841 0.000 0.980 20 H CA 0.555 56.189 56.048 -0.691 0.000 1.152 20 H CB -0.080 29.016 29.762 -1.111 0.000 1.407 20 H HN 0.541 nan 8.280 nan 0.000 0.564 21 A N 0.932 123.444 122.820 -0.514 0.000 1.917 21 A HA -0.164 4.142 4.320 -0.023 0.000 0.219 21 A C 2.757 180.241 177.584 -0.167 0.000 1.182 21 A CA 1.785 53.585 52.037 -0.395 0.000 0.633 21 A CB -1.059 17.795 19.000 -0.244 0.000 0.819 21 A HN 0.460 nan 8.150 nan 0.000 0.448 22 G N -0.957 107.769 108.800 -0.123 0.000 2.408 22 G HA2 -0.222 3.724 3.960 -0.023 0.000 0.217 22 G HA3 -0.222 3.724 3.960 -0.023 0.000 0.217 22 G C 1.487 176.375 174.900 -0.019 0.000 1.150 22 G CA 1.030 46.109 45.100 -0.035 0.000 0.776 22 G HN 0.673 nan 8.290 nan 0.000 0.542 23 E N -0.554 119.613 120.200 -0.056 0.000 2.106 23 E HA -0.082 4.254 4.350 -0.023 0.000 0.192 23 E C 1.959 178.625 176.600 0.109 0.000 0.984 23 E CA 0.504 56.920 56.400 0.027 0.000 0.806 23 E CB -0.224 29.499 29.700 0.038 0.000 0.750 23 E HN 0.735 nan 8.360 nan 0.000 0.458 24 Y N -0.707 119.508 120.300 -0.142 0.000 2.337 24 Y HA -0.025 4.511 4.550 -0.023 0.000 0.293 24 Y C 2.468 178.292 175.900 -0.126 0.000 1.123 24 Y CA 0.065 58.025 58.100 -0.234 0.000 1.201 24 Y CB -0.007 38.274 38.460 -0.298 0.000 1.011 24 Y HN 0.206 nan 8.280 nan 0.000 0.545 25 G N 0.275 109.134 108.800 0.097 0.000 2.418 25 G HA2 -0.253 3.693 3.960 -0.023 0.000 0.217 25 G HA3 -0.253 3.693 3.960 -0.023 0.000 0.217 25 G C 1.824 176.732 174.900 0.014 0.000 1.158 25 G CA 0.927 46.063 45.100 0.061 0.000 0.771 25 G HN 0.422 nan 8.290 nan 0.000 0.545 26 A N 0.545 123.380 122.820 0.025 0.000 1.930 26 A HA 0.036 4.342 4.320 -0.023 0.000 0.217 26 A C 2.135 179.705 177.584 -0.024 0.000 1.175 26 A CA 1.914 53.963 52.037 0.021 0.000 0.627 26 A CB -0.388 18.639 19.000 0.046 0.000 0.815 26 A HN 0.480 nan 8.150 nan 0.000 0.443 27 E N 0.006 120.187 120.200 -0.031 0.000 2.072 27 E HA -0.108 4.228 4.350 -0.023 0.000 0.191 27 E C 2.101 178.636 176.600 -0.109 0.000 0.985 27 E CA 0.972 57.327 56.400 -0.076 0.000 0.801 27 E CB -0.247 29.402 29.700 -0.085 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.058 123.818 122.820 -0.100 0.000 1.933 28 A HA -0.148 4.158 4.320 -0.023 0.000 0.218 28 A C 2.188 179.664 177.584 -0.181 0.000 1.175 28 A CA 1.080 53.047 52.037 -0.116 0.000 0.628 28 A CB -0.607 18.351 19.000 -0.069 0.000 0.814 28 A HN 0.310 nan 8.150 nan 0.000 0.444 29 L N -0.956 120.137 121.223 -0.216 0.000 2.017 29 L HA -0.203 4.123 4.340 -0.023 0.000 0.208 29 L C 2.682 179.198 176.870 -0.591 0.000 1.073 29 L CA 1.889 56.447 54.840 -0.471 0.000 0.745 29 L CB -0.480 41.393 42.059 -0.310 0.000 0.894 29 L HN 0.609 nan 8.230 nan 0.000 0.432 30 E N 0.339 120.401 120.200 -0.230 0.000 2.110 30 E HA -0.228 4.108 4.350 -0.023 0.000 0.193 30 E C 2.339 178.878 176.600 -0.103 0.000 0.988 30 E CA 1.002 57.354 56.400 -0.079 0.000 0.804 30 E CB 0.117 29.760 29.700 -0.095 0.000 0.745 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 R N -0.031 120.386 120.500 -0.139 0.000 2.096 31 R HA -0.114 4.212 4.340 -0.023 0.000 0.235 31 R C 2.535 178.786 176.300 -0.081 0.000 1.127 31 R CA 1.677 57.715 56.100 -0.104 0.000 0.968 31 R CB -0.318 29.920 30.300 -0.103 0.000 0.861 31 R HN 0.344 nan 8.270 nan 0.000 0.440 32 M N -0.009 119.513 119.600 -0.129 0.000 2.132 32 M HA -0.134 4.332 4.480 -0.023 0.000 0.263 32 M C 1.251 177.574 176.300 0.038 0.000 1.065 32 M CA 1.719 57.013 55.300 -0.009 0.000 1.122 32 M CB 0.038 32.526 32.600 -0.187 0.000 1.365 32 M HN 0.013 nan 8.290 nan 0.000 0.411 33 F N 0.531 120.508 119.950 0.044 0.000 2.234 33 F HA -0.097 4.416 4.527 -0.024 0.000 0.299 33 F C 1.997 177.802 175.800 0.009 0.000 1.087 33 F CA 1.036 59.054 58.000 0.030 0.000 1.340 33 F CB -0.894 38.094 39.000 -0.021 0.000 1.031 33 F HN 0.155 nan 8.300 nan 0.000 0.500 34 L N -1.681 119.616 121.223 0.124 0.000 2.162 34 L HA -0.078 4.248 4.340 -0.023 0.000 0.205 34 L C 2.299 179.123 176.870 -0.075 0.000 1.086 34 L CA 0.873 55.730 54.840 0.028 0.000 0.778 34 L CB -0.600 41.454 42.059 -0.009 0.000 0.928 34 L HN -0.030 nan 8.230 nan 0.000 0.446 35 S N -0.804 114.774 115.700 -0.203 0.000 2.425 35 S HA 0.092 4.548 4.470 -0.023 0.000 0.225 35 S C 0.396 174.552 174.600 -0.740 0.000 1.024 35 S CA 0.657 58.521 58.200 -0.559 0.000 0.951 35 S CB 0.099 62.768 63.200 -0.886 0.000 0.796 35 S HN 0.197 nan 8.310 nan 0.000 0.498 36 F N 1.184 121.182 119.950 0.080 0.000 2.660 36 F HA 0.366 4.897 4.527 0.007 0.000 0.352 36 F C -2.221 173.657 175.800 0.129 0.000 1.257 36 F CA -2.059 55.995 58.000 0.090 0.000 1.200 36 F CB 1.432 40.482 39.000 0.083 0.000 1.473 36 F HN -0.044 nan 8.300 nan 0.000 0.561 37 P HA -0.158 nan 4.420 nan 0.000 0.225 37 P C 1.746 179.165 177.300 0.199 0.000 1.148 37 P CA 1.414 64.626 63.100 0.187 0.000 0.779 37 P CB -0.212 31.553 31.700 0.109 0.000 0.780 38 T N -2.990 111.690 114.554 0.211 0.000 2.962 38 T HA -0.135 4.201 4.350 -0.023 0.000 0.270 38 T C 1.689 176.532 174.700 0.238 0.000 1.088 38 T CA 1.916 64.122 62.100 0.176 0.000 1.127 38 T CB -1.724 67.240 68.868 0.160 0.000 0.883 38 T HN 0.246 nan 8.240 nan 0.000 0.493 39 T N -0.227 114.532 114.554 0.342 0.000 3.035 39 T HA 0.083 4.419 4.350 -0.023 0.000 0.268 39 T C 1.746 176.796 174.700 0.583 0.000 1.109 39 T CA 0.573 62.964 62.100 0.486 0.000 1.119 39 T CB -0.466 68.663 68.868 0.435 0.000 0.900 39 T HN 0.473 nan 8.240 nan 0.000 0.503 40 K N 1.425 122.058 120.400 0.389 0.000 2.439 40 K HA -0.017 4.289 4.320 -0.023 0.000 0.197 40 K C 2.440 179.129 176.600 0.147 0.000 1.041 40 K CA 1.340 57.754 56.287 0.210 0.000 0.970 40 K CB -0.331 32.183 32.500 0.024 0.000 0.773 40 K HN 0.660 nan 8.250 nan 0.000 0.479 41 T N -1.943 112.652 114.554 0.067 0.000 3.051 41 T HA -0.134 4.202 4.350 -0.023 0.000 0.269 41 T C 1.342 175.881 174.700 -0.269 0.000 1.127 41 T CA 0.836 62.850 62.100 -0.143 0.000 1.107 41 T CB -0.250 68.451 68.868 -0.278 0.000 0.898 41 T HN 0.192 nan 8.240 nan 0.000 0.517 42 Y N -0.205 120.106 120.300 0.018 0.000 2.462 42 Y HA 0.441 4.973 4.550 -0.029 0.000 0.261 42 Y C 0.412 176.020 175.900 -0.487 0.000 1.146 42 Y CA -0.959 56.999 58.100 -0.237 0.000 1.283 42 Y CB 0.245 38.498 38.460 -0.346 0.000 1.090 42 Y HN 0.238 nan 8.280 nan 0.000 0.526 43 F N 0.632 120.568 119.950 -0.022 0.000 2.739 43 F HA 0.351 4.861 4.527 -0.028 0.000 0.345 43 F C -1.811 173.899 175.800 -0.150 0.000 1.373 43 F CA -2.185 55.652 58.000 -0.272 0.000 1.160 43 F CB 0.578 39.231 39.000 -0.578 0.000 1.137 43 F HN -0.104 nan 8.300 nan 0.000 0.524 44 P HA -0.155 nan 4.420 nan 0.000 0.229 44 P C 1.014 178.424 177.300 0.183 0.000 1.160 44 P CA 1.425 64.596 63.100 0.118 0.000 0.777 44 P CB -0.121 31.621 31.700 0.071 0.000 0.814 45 H N -2.711 116.411 119.070 0.086 0.000 2.551 45 H HA 0.276 4.817 4.556 -0.025 0.000 0.271 45 H C 0.108 175.647 175.328 0.352 0.000 0.984 45 H CA -0.722 55.425 56.048 0.164 0.000 1.164 45 H CB -0.980 28.867 29.762 0.142 0.000 1.437 45 H HN 0.117 nan 8.280 nan 0.000 0.550 46 F N 1.330 121.124 119.950 -0.260 0.000 2.470 46 F HA 0.195 4.710 4.527 -0.020 0.000 0.329 46 F C 0.362 176.083 175.800 -0.132 0.000 1.072 46 F CA -1.429 56.433 58.000 -0.230 0.000 0.989 46 F CB 1.699 40.540 39.000 -0.265 0.000 1.193 46 F HN -0.034 nan 8.300 nan 0.000 0.481 47 D N 3.362 123.766 120.400 0.008 0.000 2.336 47 D HA 0.156 4.782 4.640 -0.023 0.000 0.249 47 D C 0.142 176.435 176.300 -0.012 0.000 1.213 47 D CA 0.249 54.240 54.000 -0.015 0.000 0.870 47 D CB 0.682 41.456 40.800 -0.043 0.000 1.076 47 D HN 0.432 nan 8.370 nan 0.000 0.483 48 L N 2.820 124.021 121.223 -0.036 0.000 2.685 48 L HA 0.114 4.440 4.340 -0.023 0.000 0.233 48 L C 0.911 177.778 176.870 -0.005 0.000 1.173 48 L CA -0.331 54.460 54.840 -0.082 0.000 0.961 48 L CB -0.322 41.564 42.059 -0.289 0.000 1.217 48 L HN 0.285 nan 8.230 nan 0.000 0.478 49 S N -2.140 113.573 115.700 0.022 0.000 2.614 49 S HA 0.059 4.515 4.470 -0.023 0.000 0.265 49 S C 0.052 174.730 174.600 0.130 0.000 1.303 49 S CA -0.562 57.676 58.200 0.063 0.000 1.000 49 S CB 0.488 63.715 63.200 0.045 0.000 0.935 49 S HN 0.364 nan 8.310 nan 0.000 0.551 50 H N 0.145 119.230 119.070 0.025 0.000 3.107 50 H HA 0.366 4.909 4.556 -0.022 0.000 0.301 50 H C 1.507 176.848 175.328 0.023 0.000 0.981 50 H CA 0.664 56.732 56.048 0.032 0.000 1.443 50 H CB -0.449 29.328 29.762 0.027 0.000 1.479 50 H HN 1.138 nan 8.280 nan 0.000 0.564 51 G N 3.319 112.389 108.800 0.450 0.000 2.159 51 G HA2 -0.320 3.626 3.960 -0.023 0.000 0.227 51 G HA3 -0.320 3.626 3.960 -0.023 0.000 0.227 51 G C 0.292 175.266 174.900 0.123 0.000 0.986 51 G CA 0.195 45.476 45.100 0.301 0.000 0.651 51 G HN 0.887 nan 8.290 nan 0.000 0.523 52 S N 0.299 116.058 115.700 0.099 0.000 2.549 52 S HA 0.581 5.038 4.470 -0.023 0.000 0.286 52 S C 1.897 176.499 174.600 0.003 0.000 1.314 52 S CA 0.675 58.891 58.200 0.027 0.000 1.062 52 S CB 1.389 64.591 63.200 0.003 0.000 0.865 52 S HN 1.769 nan 8.310 nan 0.000 0.498 53 A N 3.961 126.763 122.820 -0.029 0.000 1.978 53 A HA -0.127 4.179 4.320 -0.023 0.000 0.220 53 A C 2.255 179.789 177.584 -0.084 0.000 1.170 53 A CA 1.765 53.780 52.037 -0.037 0.000 0.636 53 A CB -0.810 18.164 19.000 -0.043 0.000 0.810 53 A HN 0.966 nan 8.150 nan 0.000 0.448 54 Q N -0.748 118.935 119.800 -0.195 0.000 2.079 54 Q HA -0.100 4.226 4.340 -0.023 0.000 0.200 54 Q C 2.113 177.977 176.000 -0.227 0.000 0.974 54 Q CA 1.639 57.177 55.803 -0.441 0.000 0.840 54 Q CB -0.241 27.931 28.738 -0.942 0.000 0.898 54 Q HN 0.512 nan 8.270 nan 0.000 0.430 55 V N 0.987 120.878 119.914 -0.038 0.000 2.379 55 V HA -0.217 3.889 4.120 -0.023 0.000 0.245 55 V C 1.973 178.165 176.094 0.163 0.000 1.044 55 V CA 1.570 63.982 62.300 0.187 0.000 1.036 55 V CB -0.339 31.601 31.823 0.195 0.000 0.664 55 V HN 0.270 nan 8.190 nan 0.000 0.453 56 K N 0.299 120.752 120.400 0.089 0.000 2.097 56 K HA -0.108 4.198 4.320 -0.023 0.000 0.206 56 K C 2.232 178.884 176.600 0.087 0.000 1.049 56 K CA 1.465 57.798 56.287 0.078 0.000 0.933 56 K CB -0.574 31.959 32.500 0.055 0.000 0.717 56 K HN 0.553 nan 8.250 nan 0.000 0.442 57 G N 0.248 109.099 108.800 0.085 0.000 2.402 57 G HA2 -0.284 3.662 3.960 -0.023 0.000 0.216 57 G HA3 -0.284 3.662 3.960 -0.023 0.000 0.216 57 G C 1.319 176.331 174.900 0.187 0.000 1.162 57 G CA 1.006 46.167 45.100 0.101 0.000 0.777 57 G HN 0.330 nan 8.290 nan 0.000 0.539 58 H N 0.764 119.926 119.070 0.153 0.000 2.395 58 H HA 0.057 4.598 4.556 -0.025 0.000 0.299 58 H C 2.645 178.082 175.328 0.182 0.000 1.070 58 H CA 1.605 57.800 56.048 0.246 0.000 1.356 58 H CB -0.516 29.509 29.762 0.439 0.000 1.401 58 H HN 0.216 nan 8.280 nan 0.000 0.524 59 G N 0.357 109.212 108.800 0.091 0.000 2.422 59 G HA2 -0.308 3.638 3.960 -0.023 0.000 0.218 59 G HA3 -0.308 3.638 3.960 -0.023 0.000 0.218 59 G C 1.726 176.628 174.900 0.004 0.000 1.146 59 G CA 0.796 45.900 45.100 0.006 0.000 0.769 59 G HN 0.441 nan 8.290 nan 0.000 0.547 60 K N 0.414 120.835 120.400 0.035 0.000 2.097 60 K HA -0.013 4.293 4.320 -0.023 0.000 0.205 60 K C 2.437 179.064 176.600 0.045 0.000 1.050 60 K CA 1.064 57.376 56.287 0.041 0.000 0.938 60 K CB -0.123 32.404 32.500 0.045 0.000 0.718 60 K HN 0.204 nan 8.250 nan 0.000 0.442 61 K N 0.076 120.497 120.400 0.034 0.000 2.097 61 K HA -0.075 4.231 4.320 -0.023 0.000 0.205 61 K C 1.955 178.563 176.600 0.014 0.000 1.050 61 K CA 1.143 57.457 56.287 0.045 0.000 0.938 61 K CB 0.069 32.623 32.500 0.089 0.000 0.718 61 K HN -0.033 nan 8.250 nan 0.000 0.442 62 V N 1.274 121.140 119.914 -0.080 0.000 2.358 62 V HA -0.243 3.863 4.120 -0.023 0.000 0.246 62 V C 2.296 178.428 176.094 0.063 0.000 1.047 62 V CA 2.056 64.326 62.300 -0.050 0.000 1.035 62 V CB -0.562 31.177 31.823 -0.140 0.000 0.658 62 V HN 0.355 nan 8.190 nan 0.000 0.452 63 A N -0.221 122.663 122.820 0.107 0.000 1.933 63 A HA -0.231 4.075 4.320 -0.023 0.000 0.218 63 A C 1.967 179.707 177.584 0.260 0.000 1.175 63 A CA 1.952 54.138 52.037 0.249 0.000 0.628 63 A CB -0.566 18.551 19.000 0.195 0.000 0.814 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N 0.059 120.554 120.400 0.158 0.000 2.144 64 D HA -0.004 4.622 4.640 -0.023 0.000 0.200 64 D C 2.184 178.562 176.300 0.129 0.000 0.978 64 D CA 1.371 55.460 54.000 0.149 0.000 0.833 64 D CB -0.368 40.494 40.800 0.104 0.000 0.961 64 D HN 0.420 nan 8.370 nan 0.000 0.470 65 A N 0.467 123.346 122.820 0.098 0.000 1.930 65 A HA -0.091 4.215 4.320 -0.023 0.000 0.217 65 A C 2.324 179.930 177.584 0.037 0.000 1.175 65 A CA 0.797 52.874 52.037 0.068 0.000 0.627 65 A CB -0.650 18.385 19.000 0.059 0.000 0.815 65 A HN 0.203 nan 8.150 nan 0.000 0.443 66 L N -0.936 120.301 121.223 0.023 0.000 2.109 66 L HA -0.123 4.204 4.340 -0.023 0.000 0.207 66 L C 2.735 179.475 176.870 -0.217 0.000 1.086 66 L CA 1.571 56.337 54.840 -0.124 0.000 0.760 66 L CB -0.761 41.148 42.059 -0.251 0.000 0.910 66 L HN 0.319 nan 8.230 nan 0.000 0.437 67 T N -0.517 114.052 114.554 0.024 0.000 2.746 67 T HA -0.199 4.137 4.350 -0.023 0.000 0.267 67 T C 1.708 176.457 174.700 0.081 0.000 1.039 67 T CA 1.763 63.953 62.100 0.150 0.000 1.142 67 T CB -0.313 68.787 68.868 0.386 0.000 0.866 67 T HN 0.283 nan 8.240 nan 0.000 0.444 68 N N 1.478 120.244 118.700 0.111 0.000 2.166 68 N HA -0.036 4.690 4.740 -0.023 0.000 0.186 68 N C 1.861 177.490 175.510 0.197 0.000 1.019 68 N CA 1.546 54.700 53.050 0.172 0.000 0.856 68 N CB -0.456 38.104 38.487 0.121 0.000 0.993 68 N HN 0.364 nan 8.380 nan 0.000 0.426 69 A N -0.180 122.701 122.820 0.103 0.000 1.930 69 A HA -0.004 4.302 4.320 -0.023 0.000 0.217 69 A C 2.402 180.081 177.584 0.159 0.000 1.175 69 A CA 1.346 53.466 52.037 0.139 0.000 0.627 69 A CB -0.694 18.365 19.000 0.098 0.000 0.815 69 A HN 0.173 nan 8.150 nan 0.000 0.443 70 V N -0.168 119.748 119.914 0.004 0.000 2.427 70 V HA -0.210 3.896 4.120 -0.023 0.000 0.248 70 V C 2.990 179.033 176.094 -0.085 0.000 1.051 70 V CA 1.771 63.968 62.300 -0.173 0.000 1.048 70 V CB -1.066 30.515 31.823 -0.404 0.000 0.666 70 V HN 0.590 nan 8.190 nan 0.000 0.456 71 A N -1.466 121.325 122.820 -0.049 0.000 2.015 71 A HA -0.158 4.148 4.320 -0.023 0.000 0.219 71 A C 1.579 178.951 177.584 -0.354 0.000 1.163 71 A CA 1.225 53.154 52.037 -0.179 0.000 0.646 71 A CB -0.414 18.476 19.000 -0.183 0.000 0.806 71 A HN 0.702 nan 8.150 nan 0.000 0.448 72 H N -1.317 117.760 119.070 0.011 0.000 2.528 72 H HA 0.220 4.762 4.556 -0.024 0.000 0.256 72 H C 1.024 176.367 175.328 0.025 0.000 1.204 72 H CA 0.024 56.082 56.048 0.016 0.000 0.955 72 H CB 0.483 30.255 29.762 0.017 0.000 1.817 72 H HN 0.214 nan 8.280 nan 0.000 0.579 73 V N 0.496 120.461 119.914 0.085 0.000 2.759 73 V HA -0.164 3.942 4.120 -0.023 0.000 0.256 73 V C 1.253 177.394 176.094 0.079 0.000 1.080 73 V CA 1.765 64.125 62.300 0.100 0.000 1.101 73 V CB 0.074 31.924 31.823 0.046 0.000 0.698 73 V HN 0.409 nan 8.190 nan 0.000 0.477 74 D N -0.366 120.071 120.400 0.061 0.000 2.349 74 D HA 0.021 4.647 4.640 -0.023 0.000 0.224 74 D C 0.565 176.898 176.300 0.054 0.000 1.029 74 D CA 0.788 54.816 54.000 0.047 0.000 0.879 74 D CB 0.359 41.179 40.800 0.032 0.000 0.906 74 D HN 0.564 nan 8.370 nan 0.000 0.528 75 D N -0.597 119.851 120.400 0.080 0.000 3.118 75 D HA 0.131 4.757 4.640 -0.023 0.000 0.352 75 D C 1.454 177.786 176.300 0.052 0.000 1.498 75 D CA -0.081 53.959 54.000 0.066 0.000 0.759 75 D CB 0.109 40.965 40.800 0.093 0.000 1.251 75 D HN -0.201 nan 8.370 nan 0.000 0.504 76 M N 0.237 119.865 119.600 0.046 0.000 2.080 76 M HA -0.052 4.414 4.480 -0.023 0.000 0.260 76 M C -0.781 175.507 176.300 -0.021 0.000 1.068 76 M CA 1.791 57.102 55.300 0.018 0.000 1.109 76 M CB -1.160 31.442 32.600 0.003 0.000 1.342 76 M HN 0.117 nan 8.290 nan 0.000 0.405 77 P HA -0.161 nan 4.420 nan 0.000 0.216 77 P C 0.724 178.005 177.300 -0.031 0.000 1.154 77 P CA 1.617 64.697 63.100 -0.034 0.000 0.865 77 P CB -0.247 31.437 31.700 -0.027 0.000 0.789 78 N N -1.034 117.648 118.700 -0.030 0.000 2.171 78 N HA -0.043 4.684 4.740 -0.023 0.000 0.184 78 N C 1.738 177.205 175.510 -0.072 0.000 1.021 78 N CA 1.194 54.219 53.050 -0.041 0.000 0.854 78 N CB -0.706 37.759 38.487 -0.037 0.000 0.994 78 N HN -0.042 nan 8.380 nan 0.000 0.426 79 A N -0.028 122.731 122.820 -0.101 0.000 1.972 79 A HA 0.003 4.309 4.320 -0.023 0.000 0.219 79 A C 1.613 179.141 177.584 -0.092 0.000 1.169 79 A CA 0.978 52.910 52.037 -0.175 0.000 0.635 79 A CB -0.361 18.515 19.000 -0.206 0.000 0.810 79 A HN 0.297 nan 8.150 nan 0.000 0.446 80 L N -0.797 120.394 121.223 -0.054 0.000 2.700 80 L HA 0.124 4.450 4.340 -0.023 0.000 0.234 80 L C 2.159 179.024 176.870 -0.010 0.000 1.156 80 L CA 0.298 55.121 54.840 -0.028 0.000 0.946 80 L CB 0.108 42.141 42.059 -0.043 0.000 1.216 80 L HN 0.394 nan 8.230 nan 0.000 0.493 81 S N 1.011 116.702 115.700 -0.014 0.000 2.365 81 S HA -0.253 4.203 4.470 -0.023 0.000 0.225 81 S C 2.186 176.803 174.600 0.028 0.000 1.039 81 S CA 1.841 60.043 58.200 0.003 0.000 1.033 81 S CB 0.120 63.319 63.200 -0.002 0.000 0.887 81 S HN 0.544 nan 8.310 nan 0.000 0.447 82 A N 0.612 123.451 122.820 0.032 0.000 1.969 82 A HA 0.060 4.366 4.320 -0.023 0.000 0.218 82 A C 2.050 179.684 177.584 0.084 0.000 1.169 82 A CA 1.211 53.279 52.037 0.052 0.000 0.635 82 A CB -0.602 18.424 19.000 0.043 0.000 0.810 82 A HN 0.508 nan 8.150 nan 0.000 0.445 83 L N 0.450 121.732 121.223 0.099 0.000 2.109 83 L HA -0.067 4.259 4.340 -0.023 0.000 0.207 83 L C 2.726 179.743 176.870 0.245 0.000 1.086 83 L CA 2.280 57.237 54.840 0.194 0.000 0.760 83 L CB -0.644 41.509 42.059 0.158 0.000 0.910 83 L HN 0.457 nan 8.230 nan 0.000 0.437 84 S N -1.265 114.499 115.700 0.106 0.000 2.402 84 S HA -0.131 4.325 4.470 -0.023 0.000 0.229 84 S C 1.577 176.203 174.600 0.045 0.000 1.021 84 S CA 0.954 59.198 58.200 0.073 0.000 0.974 84 S CB -0.392 62.808 63.200 0.001 0.000 0.800 84 S HN 0.400 nan 8.310 nan 0.000 0.484 85 D N 1.557 121.984 120.400 0.046 0.000 2.117 85 D HA -0.016 4.610 4.640 -0.023 0.000 0.197 85 D C 1.877 178.180 176.300 0.005 0.000 0.987 85 D CA 0.601 54.621 54.000 0.033 0.000 0.829 85 D CB -0.423 40.456 40.800 0.132 0.000 0.961 85 D HN 0.269 nan 8.370 nan 0.000 0.460 86 L N 0.426 121.684 121.223 0.057 0.000 2.056 86 L HA -0.148 4.178 4.340 -0.023 0.000 0.207 86 L C 1.914 178.732 176.870 -0.086 0.000 1.078 86 L CA 1.936 56.773 54.840 -0.005 0.000 0.749 86 L CB -0.564 41.490 42.059 -0.008 0.000 0.901 86 L HN 0.025 nan 8.230 nan 0.000 0.433 87 H N -1.076 117.993 119.070 -0.003 0.000 2.436 87 H HA 0.162 4.704 4.556 -0.022 0.000 0.294 87 H C 2.110 177.288 175.328 -0.249 0.000 1.048 87 H CA 1.144 57.208 56.048 0.027 0.000 1.353 87 H CB -0.168 29.752 29.762 0.264 0.000 1.414 87 H HN 0.470 nan 8.280 nan 0.000 0.536 88 A N 0.005 122.648 122.820 -0.294 0.000 1.930 88 A HA -0.107 4.199 4.320 -0.023 0.000 0.215 88 A C 1.290 178.463 177.584 -0.685 0.000 1.176 88 A CA 1.310 52.841 52.037 -0.842 0.000 0.632 88 A CB -0.030 18.490 19.000 -0.799 0.000 0.819 88 A HN 0.420 nan 8.150 nan 0.000 0.445 89 H N -2.467 116.500 119.070 -0.172 0.000 2.740 89 H HA 0.257 4.800 4.556 -0.020 0.000 0.265 89 H C 1.527 176.787 175.328 -0.115 0.000 0.978 89 H CA 1.120 57.090 56.048 -0.129 0.000 1.198 89 H CB 0.677 30.393 29.762 -0.076 0.000 1.467 89 H HN 0.416 nan 8.280 nan 0.000 0.511 90 K N 0.403 120.782 120.400 -0.036 0.000 2.448 90 K HA 0.256 4.562 4.320 -0.023 0.000 0.220 90 K C 1.934 178.477 176.600 -0.095 0.000 1.259 90 K CA 0.132 56.386 56.287 -0.054 0.000 0.810 90 K CB -0.107 32.359 32.500 -0.057 0.000 1.540 90 K HN -0.025 nan 8.250 nan 0.000 0.434 91 L N 0.758 121.897 121.223 -0.140 0.000 2.056 91 L HA 0.050 4.376 4.340 -0.023 0.000 0.207 91 L C 0.197 177.032 176.870 -0.059 0.000 1.078 91 L CA 0.841 55.597 54.840 -0.140 0.000 0.749 91 L CB -0.274 41.633 42.059 -0.253 0.000 0.901 91 L HN 0.267 nan 8.230 nan 0.000 0.433 92 R N -0.431 120.013 120.500 -0.094 0.000 3.264 92 R HA -0.135 4.191 4.340 -0.023 0.000 0.251 92 R C -0.715 175.659 176.300 0.123 0.000 0.971 92 R CA -0.142 55.898 56.100 -0.100 0.000 0.658 92 R CB -2.086 28.167 30.300 -0.078 0.000 1.095 92 R HN 0.058 nan 8.270 nan 0.000 0.443 93 V N 1.082 121.087 119.914 0.153 0.000 2.521 93 V HA -0.004 4.102 4.120 -0.023 0.000 0.286 93 V C 1.200 177.455 176.094 0.268 0.000 1.034 93 V CA -0.172 62.084 62.300 -0.072 0.000 1.045 93 V CB 1.138 32.786 31.823 -0.292 0.000 0.974 93 V HN 0.263 nan 8.190 nan 0.000 0.480 94 D N 6.686 127.231 120.400 0.242 0.000 2.458 94 D HA 0.038 4.664 4.640 -0.023 0.000 0.243 94 D C -1.535 174.898 176.300 0.222 0.000 1.146 94 D CA -1.191 52.973 54.000 0.273 0.000 0.877 94 D CB 1.887 42.840 40.800 0.255 0.000 1.176 94 D HN 0.265 nan 8.370 nan 0.000 0.461 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.480 178.871 177.300 0.153 0.000 1.146 95 P CA 0.606 63.752 63.100 0.077 0.000 0.813 95 P CB 0.103 31.700 31.700 -0.171 0.000 0.778 96 V N -0.969 118.998 119.914 0.088 0.000 2.759 96 V HA -0.178 3.928 4.120 -0.023 0.000 0.256 96 V C 1.678 177.782 176.094 0.017 0.000 1.080 96 V CA 1.873 64.196 62.300 0.038 0.000 1.101 96 V CB -1.156 30.680 31.823 0.021 0.000 0.698 96 V HN 0.095 nan 8.190 nan 0.000 0.477 97 N N -0.151 118.560 118.700 0.019 0.000 2.396 97 N HA -0.043 4.683 4.740 -0.023 0.000 0.180 97 N C 1.562 176.962 175.510 -0.183 0.000 1.028 97 N CA 1.588 54.574 53.050 -0.106 0.000 0.893 97 N CB -0.281 38.099 38.487 -0.179 0.000 0.967 97 N HN 0.611 nan 8.380 nan 0.000 0.440 98 F N 1.792 121.673 119.950 -0.116 0.000 2.186 98 F HA -0.042 4.460 4.527 -0.043 0.000 0.299 98 F C 2.408 178.143 175.800 -0.110 0.000 1.090 98 F CA 0.963 58.889 58.000 -0.123 0.000 1.307 98 F CB -0.009 38.892 39.000 -0.165 0.000 1.019 98 F HN -0.095 nan 8.300 nan 0.000 0.489 99 K N 0.278 120.708 120.400 0.050 0.000 2.097 99 K HA -0.146 4.160 4.320 -0.023 0.000 0.206 99 K C 1.950 178.508 176.600 -0.069 0.000 1.049 99 K CA 1.175 57.452 56.287 -0.017 0.000 0.933 99 K CB -0.281 32.182 32.500 -0.063 0.000 0.717 99 K HN 0.278 nan 8.250 nan 0.000 0.442 100 L N 0.233 121.353 121.223 -0.172 0.000 2.072 100 L HA -0.150 4.176 4.340 -0.023 0.000 0.205 100 L C 2.313 179.135 176.870 -0.081 0.000 1.079 100 L CA 0.422 55.067 54.840 -0.326 0.000 0.752 100 L CB -0.374 41.366 42.059 -0.532 0.000 0.906 100 L HN 0.179 nan 8.230 nan 0.000 0.436 101 L N -0.651 120.526 121.223 -0.076 0.000 2.093 101 L HA -0.112 4.215 4.340 -0.023 0.000 0.208 101 L C 2.539 179.414 176.870 0.008 0.000 1.085 101 L CA 1.620 56.432 54.840 -0.046 0.000 0.755 101 L CB -0.461 41.535 42.059 -0.105 0.000 0.904 101 L HN 0.052 nan 8.230 nan 0.000 0.435 102 S N -1.205 114.513 115.700 0.030 0.000 2.368 102 S HA -0.248 4.208 4.470 -0.023 0.000 0.225 102 S C 1.970 176.636 174.600 0.109 0.000 1.030 102 S CA 1.302 59.541 58.200 0.064 0.000 0.999 102 S CB -0.653 62.584 63.200 0.062 0.000 0.844 102 S HN 0.694 nan 8.310 nan 0.000 0.459 103 H N 0.032 119.122 119.070 0.034 0.000 2.353 103 H HA -0.094 4.455 4.556 -0.013 0.000 0.300 103 H C 1.917 177.292 175.328 0.078 0.000 1.090 103 H CA 1.681 57.774 56.048 0.075 0.000 1.327 103 H CB -0.285 29.524 29.762 0.079 0.000 1.383 103 H HN 0.398 nan 8.280 nan 0.000 0.508 104 C N 0.528 119.819 119.300 -0.015 0.000 2.446 104 C HA -0.053 4.394 4.460 -0.023 0.000 0.279 104 C C 2.862 177.779 174.990 -0.122 0.000 1.366 104 C CA 0.153 59.109 59.018 -0.103 0.000 1.763 104 C CB -0.997 26.748 27.740 0.009 0.000 1.929 104 C HN 0.474 nan 8.230 nan 0.000 0.509 105 L N -0.012 121.180 121.223 -0.051 0.000 2.072 105 L HA -0.017 4.309 4.340 -0.023 0.000 0.205 105 L C 2.229 179.076 176.870 -0.038 0.000 1.079 105 L CA 1.531 56.365 54.840 -0.009 0.000 0.752 105 L CB -0.679 41.423 42.059 0.072 0.000 0.906 105 L HN 0.142 nan 8.230 nan 0.000 0.436 106 L N -1.417 119.783 121.223 -0.039 0.000 2.046 106 L HA -0.160 4.166 4.340 -0.023 0.000 0.208 106 L C 2.446 179.142 176.870 -0.291 0.000 1.077 106 L CA 1.482 56.295 54.840 -0.045 0.000 0.747 106 L CB -0.690 41.403 42.059 0.057 0.000 0.896 106 L HN 0.051 nan 8.230 nan 0.000 0.432 107 V N -1.162 118.551 119.914 -0.334 0.000 2.407 107 V HA -0.295 3.811 4.120 -0.023 0.000 0.248 107 V C 2.406 178.295 176.094 -0.341 0.000 1.055 107 V CA 2.112 64.188 62.300 -0.373 0.000 1.049 107 V CB -0.842 30.763 31.823 -0.364 0.000 0.662 107 V HN 0.493 nan 8.190 nan 0.000 0.455 108 T N 0.276 114.661 114.554 -0.282 0.000 2.777 108 T HA -0.114 4.222 4.350 -0.023 0.000 0.266 108 T C 1.864 176.331 174.700 -0.388 0.000 1.040 108 T CA 1.175 63.097 62.100 -0.296 0.000 1.141 108 T CB -0.260 68.440 68.868 -0.282 0.000 0.868 108 T HN 0.138 nan 8.240 nan 0.000 0.444 109 L N 1.283 122.290 121.223 -0.361 0.000 2.046 109 L HA 0.093 4.419 4.340 -0.023 0.000 0.208 109 L C 2.815 179.375 176.870 -0.517 0.000 1.077 109 L CA 1.431 56.066 54.840 -0.341 0.000 0.747 109 L CB -1.556 40.434 42.059 -0.115 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N -0.713 121.565 122.820 -0.904 0.000 1.933 110 A HA -0.128 4.178 4.320 -0.023 0.000 0.218 110 A C 2.386 179.676 177.584 -0.490 0.000 1.175 110 A CA 1.700 53.051 52.037 -1.143 0.000 0.628 110 A CB -0.721 17.550 19.000 -1.215 0.000 0.814 110 A HN 0.381 nan 8.150 nan 0.000 0.444 111 A N -2.289 120.319 122.820 -0.352 0.000 2.119 111 A HA -0.031 4.275 4.320 -0.023 0.000 0.216 111 A C 1.787 179.193 177.584 -0.297 0.000 1.152 111 A CA 1.187 53.075 52.037 -0.248 0.000 0.708 111 A CB -0.545 18.352 19.000 -0.172 0.000 0.805 111 A HN 0.717 nan 8.150 nan 0.000 0.460 112 H N -1.953 116.889 119.070 -0.381 0.000 3.046 112 H HA 0.331 4.873 4.556 -0.023 0.000 0.262 112 H C -0.358 174.848 175.328 -0.204 0.000 1.044 112 H CA 0.006 55.845 56.048 -0.349 0.000 1.209 112 H CB 0.602 29.964 29.762 -0.667 0.000 1.507 112 H HN 0.260 nan 8.280 nan 0.000 0.507 113 L N 3.373 124.556 121.223 -0.067 0.000 2.679 113 L HA 0.203 4.529 4.340 -0.023 0.000 0.238 113 L C -1.682 175.203 176.870 0.024 0.000 1.330 113 L CA -1.383 53.461 54.840 0.008 0.000 0.935 113 L CB 1.259 43.358 42.059 0.066 0.000 1.243 113 L HN -0.029 nan 8.230 nan 0.000 0.484 114 P HA -0.210 nan 4.420 nan 0.000 0.215 114 P C 1.313 178.647 177.300 0.057 0.000 1.153 114 P CA 1.428 64.534 63.100 0.010 0.000 0.853 114 P CB 0.500 32.187 31.700 -0.022 0.000 0.788 115 A N -0.686 122.163 122.820 0.049 0.000 2.072 115 A HA -0.053 4.253 4.320 -0.023 0.000 0.216 115 A C 1.947 179.576 177.584 0.075 0.000 1.156 115 A CA 1.082 53.151 52.037 0.053 0.000 0.701 115 A CB -0.581 18.441 19.000 0.036 0.000 0.816 115 A HN 0.065 nan 8.150 nan 0.000 0.458 116 E N -1.469 118.794 120.200 0.106 0.000 2.307 116 E HA 0.166 4.502 4.350 -0.023 0.000 0.195 116 E C 0.056 176.748 176.600 0.153 0.000 0.975 116 E CA 0.014 56.483 56.400 0.114 0.000 0.878 116 E CB -0.120 29.652 29.700 0.120 0.000 0.845 116 E HN 0.475 nan 8.360 nan 0.000 0.488 117 F N 2.785 122.746 119.950 0.017 0.000 2.669 117 F HA 0.139 4.649 4.527 -0.027 0.000 0.353 117 F C 0.363 176.188 175.800 0.043 0.000 1.192 117 F CA -0.492 57.519 58.000 0.018 0.000 1.317 117 F CB -0.567 38.418 39.000 -0.026 0.000 1.652 117 F HN -0.208 nan 8.300 nan 0.000 0.608 118 T N 0.673 115.186 114.554 -0.068 0.000 2.828 118 T HA 0.247 4.583 4.350 -0.023 0.000 0.290 118 T C -1.525 173.083 174.700 -0.153 0.000 1.019 118 T CA -1.583 60.478 62.100 -0.065 0.000 1.031 118 T CB 1.254 70.105 68.868 -0.028 0.000 1.001 118 T HN 0.103 nan 8.240 nan 0.000 0.531 119 P HA -0.108 nan 4.420 nan 0.000 0.216 119 P C 1.628 178.863 177.300 -0.107 0.000 1.154 119 P CA 1.800 64.850 63.100 -0.083 0.000 0.865 119 P CB -0.331 31.339 31.700 -0.050 0.000 0.789 120 A N -1.038 121.735 122.820 -0.079 0.000 1.969 120 A HA -0.105 4.201 4.320 -0.023 0.000 0.218 120 A C 2.313 179.859 177.584 -0.064 0.000 1.169 120 A CA 1.491 53.490 52.037 -0.063 0.000 0.635 120 A CB -1.502 17.475 19.000 -0.039 0.000 0.810 120 A HN 0.052 nan 8.150 nan 0.000 0.445 121 V N -0.749 119.113 119.914 -0.087 0.000 2.453 121 V HA -0.231 3.875 4.120 -0.023 0.000 0.247 121 V C 2.343 178.375 176.094 -0.103 0.000 1.048 121 V CA 2.015 64.271 62.300 -0.073 0.000 1.049 121 V CB -0.970 30.820 31.823 -0.056 0.000 0.672 121 V HN 0.854 nan 8.190 nan 0.000 0.457 122 H N 0.367 119.164 119.070 -0.455 0.000 2.319 122 H HA -0.203 4.337 4.556 -0.026 0.000 0.299 122 H C 2.243 177.475 175.328 -0.161 0.000 1.092 122 H CA 1.510 57.233 56.048 -0.541 0.000 1.302 122 H CB 0.127 29.441 29.762 -0.746 0.000 1.373 122 H HN 0.422 nan 8.280 nan 0.000 0.497 123 A N 0.023 122.819 122.820 -0.041 0.000 1.902 123 A HA -0.152 4.154 4.320 -0.023 0.000 0.217 123 A C 2.582 180.183 177.584 0.028 0.000 1.181 123 A CA 1.695 53.701 52.037 -0.052 0.000 0.623 123 A CB -0.685 18.263 19.000 -0.086 0.000 0.818 123 A HN 0.489 nan 8.150 nan 0.000 0.443 124 S N -0.188 115.530 115.700 0.030 0.000 2.383 124 S HA -0.052 4.404 4.470 -0.023 0.000 0.227 124 S C 1.806 176.482 174.600 0.127 0.000 1.026 124 S CA 1.314 59.548 58.200 0.057 0.000 0.981 124 S CB -0.399 62.817 63.200 0.026 0.000 0.818 124 S HN 0.493 nan 8.310 nan 0.000 0.472 125 L N 1.043 122.358 121.223 0.153 0.000 2.093 125 L HA -0.125 4.201 4.340 -0.023 0.000 0.208 125 L C 2.342 179.375 176.870 0.272 0.000 1.085 125 L CA 1.289 56.279 54.840 0.251 0.000 0.755 125 L CB -0.443 41.787 42.059 0.285 0.000 0.904 125 L HN 0.249 nan 8.230 nan 0.000 0.435 126 D N 0.043 120.579 120.400 0.228 0.000 2.144 126 D HA -0.189 4.437 4.640 -0.023 0.000 0.200 126 D C 2.196 178.568 176.300 0.119 0.000 0.978 126 D CA 1.218 55.332 54.000 0.189 0.000 0.833 126 D CB 0.197 41.109 40.800 0.186 0.000 0.961 126 D HN 0.034 nan 8.370 nan 0.000 0.470 127 K N -1.063 119.405 120.400 0.113 0.000 2.057 127 K HA -0.108 4.198 4.320 -0.023 0.000 0.206 127 K C 1.956 178.610 176.600 0.091 0.000 1.050 127 K CA 0.836 57.169 56.287 0.077 0.000 0.935 127 K CB -0.266 32.278 32.500 0.072 0.000 0.715 127 K HN 0.176 nan 8.250 nan 0.000 0.439 128 F N 1.445 121.395 119.950 -0.001 0.000 2.146 128 F HA -0.124 4.392 4.527 -0.018 0.000 0.298 128 F C 1.563 177.342 175.800 -0.035 0.000 1.096 128 F CA 1.258 59.242 58.000 -0.026 0.000 1.275 128 F CB -0.174 38.808 39.000 -0.030 0.000 1.008 128 F HN -0.093 nan 8.300 nan 0.000 0.480 129 L N -0.046 121.089 121.223 -0.148 0.000 2.141 129 L HA -0.121 4.205 4.340 -0.023 0.000 0.209 129 L C 2.750 179.496 176.870 -0.206 0.000 1.094 129 L CA 0.958 55.646 54.840 -0.253 0.000 0.763 129 L CB -1.064 40.980 42.059 -0.024 0.000 0.908 129 L HN 0.273 nan 8.230 nan 0.000 0.437 130 A N -0.812 121.937 122.820 -0.119 0.000 1.930 130 A HA -0.151 4.155 4.320 -0.023 0.000 0.217 130 A C 2.499 179.983 177.584 -0.166 0.000 1.175 130 A CA 1.855 53.827 52.037 -0.109 0.000 0.627 130 A CB -0.413 18.553 19.000 -0.057 0.000 0.815 130 A HN 0.344 nan 8.150 nan 0.000 0.443 131 S N -0.467 115.120 115.700 -0.188 0.000 2.383 131 S HA -0.096 4.361 4.470 -0.023 0.000 0.227 131 S C 1.878 176.316 174.600 -0.269 0.000 1.026 131 S CA 1.284 59.369 58.200 -0.192 0.000 0.981 131 S CB -0.339 62.780 63.200 -0.135 0.000 0.818 131 S HN 0.335 nan 8.310 nan 0.000 0.472 132 V N 1.674 121.345 119.914 -0.405 0.000 2.343 132 V HA -0.152 3.954 4.120 -0.023 0.000 0.247 132 V C 2.403 178.309 176.094 -0.314 0.000 1.051 132 V CA 1.813 63.877 62.300 -0.394 0.000 1.036 132 V CB -0.854 30.645 31.823 -0.541 0.000 0.654 132 V HN 0.419 nan 8.190 nan 0.000 0.451 133 S N -0.478 115.046 115.700 -0.292 0.000 2.382 133 S HA -0.203 4.254 4.470 -0.023 0.000 0.228 133 S C 2.085 176.395 174.600 -0.483 0.000 1.027 133 S CA 1.939 59.918 58.200 -0.368 0.000 0.991 133 S CB -0.382 62.692 63.200 -0.210 0.000 0.823 133 S HN 0.677 nan 8.310 nan 0.000 0.469 134 T N 1.877 116.233 114.554 -0.331 0.000 2.777 134 T HA -0.035 4.301 4.350 -0.023 0.000 0.266 134 T C 1.914 176.444 174.700 -0.284 0.000 1.040 134 T CA 1.098 63.023 62.100 -0.292 0.000 1.141 134 T CB -0.304 68.445 68.868 -0.197 0.000 0.868 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.474 121.238 119.914 -0.251 0.000 2.358 135 V HA -0.045 4.061 4.120 -0.023 0.000 0.246 135 V C 2.378 178.335 176.094 -0.228 0.000 1.047 135 V CA 1.320 63.502 62.300 -0.197 0.000 1.035 135 V CB -0.565 31.163 31.823 -0.157 0.000 0.658 135 V HN 0.454 nan 8.190 nan 0.000 0.452 136 L N 0.652 121.677 121.223 -0.330 0.000 2.376 136 L HA -0.073 4.253 4.340 -0.023 0.000 0.219 136 L C 2.207 178.840 176.870 -0.395 0.000 1.133 136 L CA 1.706 56.337 54.840 -0.347 0.000 0.816 136 L CB -0.645 41.133 42.059 -0.468 0.000 0.933 136 L HN 0.586 nan 8.230 nan 0.000 0.449 137 T N -6.762 107.452 114.554 -0.568 0.000 3.092 137 T HA 0.100 4.437 4.350 -0.023 0.000 0.258 137 T C 1.689 176.189 174.700 -0.333 0.000 1.031 137 T CA 0.071 61.730 62.100 -0.735 0.000 0.925 137 T CB 0.559 68.789 68.868 -1.063 0.000 1.036 137 T HN -0.037 nan 8.240 nan 0.000 0.544 138 S N 1.952 117.538 115.700 -0.189 0.000 2.400 138 S HA -0.011 4.445 4.470 -0.023 0.000 0.232 138 S C 1.505 176.098 174.600 -0.012 0.000 1.025 138 S CA 1.087 59.228 58.200 -0.099 0.000 0.993 138 S CB -0.154 62.997 63.200 -0.082 0.000 0.808 138 S HN 0.595 nan 8.310 nan 0.000 0.478 139 K N -0.652 119.775 120.400 0.045 0.000 2.455 139 K HA 0.244 4.550 4.320 -0.023 0.000 0.206 139 K C 0.469 177.109 176.600 0.067 0.000 1.027 139 K CA -0.168 56.145 56.287 0.044 0.000 1.113 139 K CB 0.231 32.726 32.500 -0.008 0.000 0.850 139 K HN 0.389 nan 8.250 nan 0.000 0.503 140 Y N 1.761 121.994 120.300 -0.111 0.000 2.352 140 Y HA -0.181 4.362 4.550 -0.012 0.000 0.292 140 Y C 1.074 176.968 175.900 -0.010 0.000 1.136 140 Y CA 0.608 58.658 58.100 -0.083 0.000 1.227 140 Y CB 0.359 38.777 38.460 -0.070 0.000 0.991 140 Y HN 0.132 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.586 120.500 0.144 0.000 2.786 141 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.350 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535